3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate

C30H32Cl2N2O4 — CID 57235788

IUPAC3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
SMILESC=C(CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)CC[C@H]3[C@H]1C5)OC(C)=O
InChIInChI=1S/C30H32Cl2N2O4/c1-17(37-18(2)35)16-34-12-11-30-21-8-10-24(33(3)27(36)14-19-7-9-22(31)23(32)13-19)29(30)38-26-6-4-5-20(28(26)30)15-25(21)34/h4-7,9,13,21,24-25,29H,1,8,10-12,14-16H2,2-3H3/t21-,24-,25+,29-,30-/m0/s1
InChIKeySODISVNDNABOJT-VMOYKJEISA-N
MW555.50 g/mol
LogP5.18
Rot. Bonds6

About 3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate

3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate (PubChem CID 57235788) has the molecular formula C30H32Cl2N2O4 and a molecular weight of 555.50 g/mol. Its IUPAC name is 3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate.

Molecular Properties

Compound Name3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
PubChem CID57235788
Molecular FormulaC30H32Cl2N2O4
Molecular Weight555.50 g/mol
Exact Mass554.17
IUPAC Name3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
SMILESC=C(CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)CC[C@H]3[C@H]1C5)OC(C)=O
InChIInChI=1S/C30H32Cl2N2O4/c1-17(37-18(2)35)16-34-12-11-30-21-8-10-24(33(3)27(36)14-19-7-9-22(31)23(32)13-19)29(30)38-26-6-4-5-20(28(26)30)15-25(21)34/h4-7,9,13,21,24-25,29H,1,8,10-12,14-16H2,2-3H3/t21-,24-,25+,29-,30-/m0/s1
InChIKeySODISVNDNABOJT-VMOYKJEISA-N
XLogP5.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate with MolForge

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Related Compounds

3-[(4R,4aR,7S,7aR,12bS)-7-[methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoyl]amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
CID 57049690
[2-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
CID 57322971
[(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate;hydrochloride
CID 70218016
3-[(4R,4aR,7R,7aR,12bS)-9-hydroxy-7-[methyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
CID 56994575
[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70220544
[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
CID 70221075
[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-11-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 70221491
3-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[methyl(3-phenylprop-2-enoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate
CID 57257447
[(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70217429
[2-[[(4R,4aR,7S,7aR,12bS)-7-[benzylsulfonyl(methyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]methyl]cyclopropyl] acetate
CID 57268378
[(4R,4aR,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
CID 70220955
N-[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 70222209

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate?
The IUPAC name of 3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate (CID 57235788) is 3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate.
What is the SMILES notation for 3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate?
The canonical SMILES for 3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate is C=C(CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)CC[C@H]3[C@H]1C5)OC(C)=O.
What is the InChIKey of 3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate?
The InChIKey is SODISVNDNABOJT-VMOYKJEISA-N. The full InChI is InChI=1S/C30H32Cl2N2O4/c1-17(37-18(2)35)16-34-12-11-30-21-8-10-24(33(3)27(36)14-19-7-9-22(31)23(32)13-19)29(30)38-26-6-4-5-20(28(26)30)15-25(21)34/h4-7,9,13,21,24-25,29H,1,8,10-12,14-16H2,2-3H3/t21-,24-,25+,29-,30-/m0/s1.
What are the key properties of 3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate?
3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate has a molecular weight of 555.50 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]prop-1-en-2-yl acetate is sourced from PubChem (CID 57235788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).